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Ba3Ga7Pd2

Alexandria ALEX

Alex-ID: agm024652300 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Ga7Pd2
Alex-ID
agm024652300
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
290.41
ų
Cell a
8.6952
Å
Cell b
8.6952
Å
Cell c
8.6952
Å
α angle
44.21
°
β angle
44.21
°
γ angle
44.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ga7Pd2
Ba
3.00 · 25.0%
Ga
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.4825
eV/atom
Corrected total energy
-43.1486
eV
Raw total energy
-43.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

BaGa3Pd2 BaGa2

Computed at

2025-05-16 08:16:06

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024652300).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024652300
data_agm024652300
_cell_length_a     8.69522
_cell_length_b     8.69522
_cell_length_c     8.69522
_cell_angle_alpha  44.20645
_cell_angle_beta   44.20645
_cell_angle_gamma  44.20645
_cell_volume       290.41306
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.15323 0.15323 0.15323 1.00000
  Ba3 Ba 0.84677 0.84677 0.84677 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.12508 0.54139 0.54139 1.00000
  Ga3 Ga 0.54139 0.54139 0.12508 1.00000
  Ga4 Ga 0.54139 0.12508 0.54139 1.00000
  Ga5 Ga 0.87492 0.45861 0.45861 1.00000
  Ga6 Ga 0.45861 0.87492 0.45861 1.00000
  Ga7 Ga 0.45861 0.45861 0.87492 1.00000
  Pd1 Pd 0.31187 0.31187 0.31187 1.00000
  Pd2 Pd 0.68813 0.68813 0.68813 1.00000
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